Guided Ideographic Spin System Model Optimization

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Mixture Simulation

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Simulation: simulation_1

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pKa (R. Williams)

1H NMR (Hans J. Reich)

(2-Piperidino-3-pyridinyl)methanol

Simulation outputs:

InChI=1S/C11H16N2O/c14-9-10-5-4-6-12-11(10)13-7-2-1-3-8-13/h4-6,14H,1-3,7-9H2 Parameter Value
Field strength 600.01(MHz)
RMSD of the fit 0.12048
Temperature 298 K
pH 7.4
InChI InChI=1S/C11H16N2O/c14-9-10-5-4-6-12-11(10)13-7-2-1-3-8-13/h4-6,14H,1-3,7-9H2
Note 1 28,29 missing (saturated?)
Note 2 24,25,26,27?17,18,19,20
Note 3 22?23

Sample description:

Compound Type Concentration
(2-Piperidino-3-pyridinyl)methanol Solute 75uM
DSS Reference 15uM
bis-Tris-d19 Buffer 11mM
NaCl . 150mM
NaN3 . 0.04%.
Na Formate . 200uM
Show/Hide Spin System Matrix

Spin System Matrix

15 16 17 18 19 20 21 22 23 24 25 26 27 28 29
15 1.601 -14.0 5.983 5.983 5.983 5.983 0 0 0 0 0 0 0 0 0
16 0 1.601 5.983 5.983 5.983 5.983 0 0 0 0 0 0 0 0 0
17 0 0 1.716 -14.0 0 0 0 0 0 3.201 8.539 0 0 0 0
18 0 0 0 1.716 0 0 0 0 0 8.539 3.201 0 0 0 0
19 0 0 0 0 1.716 -14.0 0 0 0 0 0 3.201 8.539 0 0
20 0 0 0 0 0 1.716 0 0 0 0 0 8.539 3.201 0 0
21 0 0 0 0 0 0 7.157 5.68 7.987 0 0 0 0 0 0
22 0 0 0 0 0 0 0 8.15 1.866 0 0 0 0 0 0
23 0 0 0 0 0 0 0 0 7.863 0 0 0 0 0 0
24 0 0 0 0 0 0 0 0 0 3.044 -14.0 0 0 0 0
25 0 0 0 0 0 0 0 0 0 0 3.044 0 0 0 0
26 0 0 0 0 0 0 0 0 0 0 0 3.044 -14.0 0 0
27 0 0 0 0 0 0 0 0 0 0 0 0 3.044 0 0
28 0 0 0 0 0 0 0 0 0 0 0 0 0 4.456 11.2
29 0 0 0 0 0 0 0 0 0 0 0 0 0 0 4.451

Spectra

Select field strength to view simulated spectra and peak lists (standard and GSD): Autoscale

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PPM Amplitude Peak Type
0.044325 standard
0.160561 standard
0.272435 standard
0.220107 standard
0.0763303 standard
0.145078 standard
0.351691 standard
0.431991 standard
0.309667 standard
0.109748 standard
0.417855 standard
0.352319 standard
0.463631 standard
0.416515 standard
0.0171037 standard
1.0007 standard
0.0171038 standard
0.139449 standard
0.159955 standard
0.160004 standard
0.139561 standard
0.16779 standard
0.169593 standard
0.167995 standard
0.166112 standard
0.170854 standard
0.17627 standard
0.17475 standard
0.169105 standard
0.855858 standard
0.2936 standard
0.365403 standard
0.458098 standard
1.0 standard
0.087263 standard
0.125268 standard
0.156689 standard
0.191367 standard
0.17217 standard
0.226109 standard
0.123976 standard
0.15111 standard
0.217761 standard
0.171376 standard
0.158538 standard
0.128401 standard
0.767519 standard
0.260917 standard
0.359581 standard
0.44311 standard
1.00001 standard
0.0999294 standard
0.13587 standard
0.15653 standard
0.170161 standard
0.170285 standard
0.201797 standard
0.127923 standard
0.138358 standard
0.188634 standard
0.16818 standard
0.160767 standard
0.137977 standard
0.738571 standard
0.247584 standard
0.362261 standard
0.432102 standard
1.00002 standard
0.107031 standard
0.140523 standard
0.155923 standard
0.159952 standard
0.168111 standard
0.190303 standard
0.134001 standard
0.142412 standard
0.180327 standard
0.167549 standard
0.162162 standard
0.14334 standard
0.706017 standard
0.244794 standard
0.366681 standard
0.426352 standard
1.00002 standard
0.109523 standard
0.141892 standard
0.155566 standard
0.156624 standard
0.167408 standard
0.186737 standard
0.136493 standard
0.144157 standard
0.177966 standard
0.167497 standard
0.162518 standard
0.145046 standard
0.645349 standard
0.382683 standard
0.242639 standard
0.367884 standard
0.422031 standard
1.00002 standard
0.111555 standard
0.143105 standard
0.15538 standard
0.153987 standard
0.166745 standard
0.183893 standard
0.138549 standard
0.145577 standard
0.17587 standard
0.167172 standard
0.162927 standard
0.146589 standard
0.0962443 standard
0.193367 standard
0.225266 standard
0.215406 standard
0.338205 standard
0.36583 standard
0.251246 standard
0.383996 standard
0.416664 standard
0.358237 standard
1.0001 standard
0.122182 standard
0.14706 standard
0.154529 standard
0.141908 standard
0.163149 standard
0.171672 standard
0.148293 standard
0.151733 standard
0.167475 standard
0.166143 standard
0.165696 standard
0.154725 standard
0.116662 standard
0.221722 standard
0.211802 standard
0.0936033 standard
0.159527 standard
0.329348 standard
0.384379 standard
0.265074 standard
0.0907715 standard
0.389047 standard
0.428545 standard
0.380605 standard
1.00022 standard
0.127531 standard
0.148014 standard
0.156006 standard
0.137103 standard
0.162871 standard
0.16681 standard
0.153511 standard
0.153514 standard
0.163055 standard
0.166127 standard
0.167355 standard
0.160148 standard
0.0373174 standard
0.133965 standard
0.2438 standard
0.212951 standard
0.0819078 standard
0.148427 standard
0.335703 standard
0.401072 standard
0.280914 standard
0.097609 standard
0.39662 standard
0.438771 standard
0.39357 standard
1.00037 standard
0.130919 standard
0.151251 standard
0.156077 standard
0.136686 standard
0.16374 standard
0.165486 standard
0.158675 standard
0.156851 standard
0.163256 standard
0.168541 standard
0.16854 standard
0.163252 standard
0.0405948 standard
0.147535 standard
0.257747 standard
0.214277 standard
0.077096 standard
0.143897 standard
0.341198 standard
0.41386 standard
0.293464 standard
0.103242 standard
0.403908 standard
0.341913 standard
0.447851 standard
0.402086 standard
0.014126 standard
1.00057 standard
0.0141262 standard
0.133595 standard
0.154265 standard
0.156711 standard
0.136528 standard
0.164505 standard
0.166237 standard
0.162752 standard
0.160981 standard
0.164253 standard
0.169598 standard
0.169598 standard
0.164251 standard
0.0443111 standard
0.160428 standard
0.27226 standard
0.219894 standard
0.0761264 standard
0.145119 standard
0.351936 standard
0.431955 standard
0.30988 standard
0.109823 standard
0.417675 standard
0.35243 standard
0.46405 standard
0.416471 standard
0.0171037 standard
1.0007 standard
0.0171038 standard
0.139449 standard
0.159956 standard
0.160004 standard
0.139561 standard
0.167791 standard
0.169594 standard
0.167996 standard
0.166113 standard
0.170855 standard
0.176271 standard
0.174751 standard
0.169106 standard
0.0474769 standard
0.17018 standard
0.282256 standard
0.222837 standard
0.0754854 standard
0.145131 standard
0.357684 standard
0.445343 standard
0.320739 standard
0.114654 standard
0.427389 standard
0.359362 standard
0.475187 standard
0.426501 standard
0.0203846 standard
1.00088 standard
0.0203846 standard
0.142443 standard
0.163847 standard
0.163847 standard
0.142443 standard
0.170461 standard
0.172376 standard
0.172377 standard
0.170463 standard
0.173516 standard
0.179143 standard
0.179143 standard
0.173515 standard
0.0497569 standard
0.177838 standard
0.292763 standard
0.228231 standard
0.0773609 standard
0.148144 standard
0.368781 standard
0.459096 standard
0.332411 standard
0.118975 standard
0.440602 standard
0.369747 standard
0.490042 standard
0.374302 standard
0.44019 standard
0.0226572 standard
1.0 standard
0.0227644 standard
0.14682 standard
0.168602 standard
0.168603 standard
0.14682 standard
0.176001 standard
0.177914 standard
0.177915 standard
0.176002 standard
0.179283 standard
0.185131 standard
0.185131 standard
0.179282 standard
0.0528285 standard
0.187698 standard
0.305387 standard
0.236142 standard
0.0790945 standard
0.153293 standard
0.383078 standard
0.477658 standard
0.347595 standard
0.124836 standard
0.458475 standard
0.384256 standard
0.509991 standard
0.38793 standard
0.458073 standard
0.025413 standard
1.00077 standard
0.0254122 standard
0.152564 standard
0.17532 standard
0.17532 standard
0.152564 standard
0.184238 standard
0.186203 standard
0.183837 standard
0.181754 standard
0.187573 standard
0.193454 standard
0.191204 standard
0.185019 standard
0.0561542 standard
0.200906 standard
0.31936 standard
0.244045 standard
0.0808452 standard
0.15698 standard
0.394885 standard
0.497546 standard
0.36373 standard
0.131299 standard
0.475748 standard
0.398975 standard
0.529074 standard
0.400966 standard
0.475118 standard
0.0303211 standard
1.00077 standard
0.0303211 standard
0.158259 standard
0.181541 standard
0.181623 standard
0.15845 standard
0.189425 standard
0.191494 standard
0.191495 standard
0.189426 standard
0.192881 standard
0.199114 standard
0.201873 standard
0.196033 standard
0.0623984 standard
0.223002 standard
0.350821 standard
0.264946 standard
0.088093 standard
0.17041 standard
0.431283 standard
0.546482 standard
0.399962 standard
0.144443 standard
0.522282 standard
0.43912 standard
0.58203 standard
0.441896 standard
0.52184 standard
0.0356381 standard
1.00029 standard
0.0354879 standard
0.173543 standard
0.198313 standard
0.198314 standard
0.173543 standard
0.207259 standard
0.209567 standard
0.209568 standard
0.20726 standard
0.211099 standard
0.218159 standard
0.218159 standard
0.211099 standard
0.0649502 standard
0.231155 standard
0.361432 standard
0.269874 standard
0.0895386 standard
0.174781 standard
0.443535 standard
0.56134 standard
0.412248 standard
0.149411 standard
0.536596 standard
0.448271 standard
0.597693 standard
0.453615 standard
0.536721 standard
0.03891 standard
1.00019 standard
0.03891 standard
0.178225 standard
0.20512 standard
0.205021 standard
0.177989 standard
0.212872 standard
0.215311 standard
0.215312 standard
0.212872 standard
0.216738 standard
0.223983 standard
0.223983 standard
0.216737 standard
0.0855689 standard
0.29697 standard
0.448994 standard
0.327255 standard
0.107559 standard
0.210404 standard
0.542504 standard
0.694632 standard
0.519381 standard
0.188221 standard
0.663934 standard
0.55441 standard
0.736869 standard
0.555424 standard
0.664335 standard
0.06758 standard
1.00021 standard
1.00021 standard
0.0675799 standard
0.220255 standard
0.252598 standard
0.252598 standard
0.220255 standard
0.260954 standard
0.264027 standard
0.264027 standard
0.260955 standard
0.271589 standard
0.279715 standard
0.279715 standard
0.271589 standard
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